Wang-Landau Monte Carlo formalism applied to ferroelectrics

Journal Article
Bin-Omran, S. . 2016
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The Wang-Landau Monte Carlo algorithm is implemented within an effective Hamiltonian approach and<br />
applied to BaTiO3 bulk. The density of states obtained by this approach allows a highly accurate and<br />
straightforward calculation of various thermodynamic properties, including phase transition temperatures, as<br />
well as polarization, dielectric susceptibility, specific heat, and electrocaloric coefficient at any temperature. This<br />
approach yields rather smooth data even near phase transitions and provides direct access to entropy and free<br />
energy, which allow us to compute properties that are typically unaccessible by atomistic simulations. Examples<br />
of such latter properties are the nature (i.e., first order versus second order) of the phase transitions for different<br />
supercell sizes and the thermodynamic limit of the Curie temperature and latent heat.